N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C21H18ClF3N6O2 — CID 68521367

IUPACN-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncnc(N3CCc4cc(OC(F)(F)F)ccc4C3)n2)ccc1Cl
InChIInChI=1S/C21H18ClF3N6O2/c1-12(32)28-18-9-15(3-5-17(18)22)29-19-26-11-27-20(30-19)31-7-6-13-8-16(33-21(23,24)25)4-2-14(13)10-31/h2-5,8-9,11H,6-7,10H2,1H3,(H,28,32)(H,26,27,29,30)
InChIKeyRBAVRNSDMGQYJZ-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.69
Rot. Bonds5

About N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68521367) has the molecular formula C21H18ClF3N6O2 and a molecular weight of 478.86 g/mol. Its IUPAC name is N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID68521367
Molecular FormulaC21H18ClF3N6O2
Molecular Weight478.86 g/mol
Exact Mass478.11
IUPAC NameN-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ncnc(N3CCc4cc(OC(F)(F)F)ccc4C3)n2)ccc1Cl
InChIInChI=1S/C21H18ClF3N6O2/c1-12(32)28-18-9-15(3-5-17(18)22)29-19-26-11-27-20(30-19)31-7-6-13-8-16(33-21(23,24)25)4-2-14(13)10-31/h2-5,8-9,11H,6-7,10H2,1H3,(H,28,32)(H,26,27,29,30)
InChIKeyRBAVRNSDMGQYJZ-UHFFFAOYSA-N
XLogP4.69
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68521367) is N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncnc(N3CCc4cc(OC(F)(F)F)ccc4C3)n2)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is RBAVRNSDMGQYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O2/c1-12(32)28-18-9-15(3-5-17(18)22)29-19-26-11-27-20(30-19)31-7-6-13-8-16(33-21(23,24)25)4-2-14(13)10-31/h2-5,8-9,11H,6-7,10H2,1H3,(H,28,32)(H,26,27,29,30).
What are the key properties of N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 478.86 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[4-[6-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68521367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).